REMARK Name = BDB022080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.056 0.075 1.290 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.688 0.371 1.210 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -1.166 1.287 0.192 0.00 0.00 +0.109 C ATOM 4 C LIG 1 0.315 1.050 -0.071 0.00 0.00 +0.029 C ATOM 5 C LIG 1 1.116 1.105 1.237 0.00 0.00 +0.048 C ATOM 6 C LIG 1 0.540 0.104 2.246 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.948 0.349 2.468 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -3.643 -0.136 2.348 0.00 0.00 -0.270 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.573 0.819 0.981 0.00 0.00 +0.083 A ATOM 10 S LIG 1 3.778 1.917 1.522 0.00 0.00 -0.072 S ATOM 11 C LIG 1 5.003 0.896 0.874 0.00 0.00 +0.039 A ATOM 12 C LIG 1 4.401 -0.217 0.287 0.00 0.00 +0.078 A ATOM 13 C LIG 1 5.221 -1.195 -0.311 0.00 0.00 +0.029 A ATOM 14 C LIG 1 6.611 -1.036 -0.307 0.00 0.00 +0.002 A ATOM 15 C LIG 1 7.189 0.083 0.284 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.398 1.067 0.884 0.00 0.00 +0.017 A ATOM 17 N LIG 1 3.018 -0.248 0.354 0.00 0.00 -0.244 NA ENDBRANCH 5 9 BRANCH 1 20 ATOM 18 C LIG 1 -4.115 -0.929 -2.195 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -3.364 -0.823 -1.025 0.00 0.00 +0.058 A ATOM 20 C LIG 1 -3.834 -0.032 0.034 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -5.071 0.614 -0.052 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -5.821 0.505 -1.220 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.339 -0.258 -2.286 0.00 0.00 +0.045 A BRANCH 18 25 ATOM 24 C LIG 1 -2.556 -2.383 -3.250 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.773 -1.648 -3.307 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 1 20 TORSDOF 3